N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide

C19H19N5OS — CID 20823986

IUPACN-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIInChI=1S/C19H19N5OS/c1-12-11-22-18-17(21-9-8-20-13(2)25)23-15-10-16(26-19(15)24(12)18)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,20,25)(H,21,23)
InChIKeySVMJMZFRTADBDH-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.47
Rot. Bonds5

About N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide

N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide (PubChem CID 20823986) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide
PubChem CID20823986
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC NameN-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIInChI=1S/C19H19N5OS/c1-12-11-22-18-17(21-9-8-20-13(2)25)23-15-10-16(26-19(15)24(12)18)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,20,25)(H,21,23)
InChIKeySVMJMZFRTADBDH-UHFFFAOYSA-N
XLogP3.47
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide (CID 20823986) is N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide is CC(=O)NCCNc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12.
What is the InChIKey of N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide?
The InChIKey is SVMJMZFRTADBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-12-11-22-18-17(21-9-8-20-13(2)25)23-15-10-16(26-19(15)24(12)18)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,20,25)(H,21,23).
What are the key properties of N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide?
N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide has a molecular weight of 365.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]acetamide is sourced from PubChem (CID 20823986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).